2-(2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol

• ChemBase编号: 709165
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nc2c(n1CCO)cccc2)N1CCN(Cc2nc([nH]c2)C)CC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H24N6O/c1-14-19-12-15(20-14)13-22-6-8-23(9-7-22)18-21-16-4-2-3-5-17(16)24(18)10-11-25/h2-5,12,25H,6-11,13H2,1H3,(H,19,20)
• InChIKey: QQKUHPZJVVUGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-1,3-benzodiazol-1-yl)ethanol
• 别名: 2-(2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-1H-benzimidazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.438347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7836554
• LogD (pH = 7.4): 1.0792192
• Log P: 1.2430313
• 摩尔折射率: 97.5954 cm^3
• 极化性: 38.174355 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.16
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 5